1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C22H29F3N8O3 — CID 161282384

About 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 161282384) has the molecular formula C22H29F3N8O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 161282384
• Molecular Formula: C22H29F3N8O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.23
• IUPAC Name: 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: [H]/N=C(\N)CCCCCN1CCN(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
• InChI: InChI=1S/C22H29F3N8O3/c23-22(24,25)36-17-7-4-3-6-15(17)29-21(35)31-20-28-14-16(19(34)30-20)33-12-10-32(11-13-33)9-5-1-2-8-18(26)27/h3-4,6-7,14H,1-2,5,8-13H2,(H3,26,27)(H3,28,29,30,31,34,35)
• InChIKey: VFGLOBUIFHOTLX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 152.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 161282384) is 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is [H]/N=C(\N)CCCCCN1CCN(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1.

What is the InChIKey of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is VFGLOBUIFHOTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O3/c23-22(24,25)36-17-7-4-3-6-15(17)29-21(35)31-20-28-14-16(19(34)30-20)33-12-10-32(11-13-33)9-5-1-2-8-18(26)27/h3-4,6-7,14H,1-2,5,8-13H2,(H3,26,27)(H3,28,29,30,31,34,35).

What are the key properties of 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 510.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(6-amino-6-iminohexyl)piperazin-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 161282384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).